benzyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]acetate

C21H21ClF3N3O3 — CID 26262954

IUPACbenzyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]acetate
SMILESO=C(CNC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)OCc1ccccc1
InChIInChI=1S/C21H21ClF3N3O3/c22-17-10-16(21(23,24)25)11-26-19(17)28-8-6-15(7-9-28)20(30)27-12-18(29)31-13-14-4-2-1-3-5-14/h1-5,10-11,15H,6-9,12-13H2,(H,27,30)
InChIKeyUFDVUBRYONMVBJ-UHFFFAOYSA-N
MW455.86 g/mol
LogP3.83
Rot. Bonds6

About benzyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]acetate

benzyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]acetate (PubChem CID 26262954) has the molecular formula C21H21ClF3N3O3 and a molecular weight of 455.86 g/mol. Its IUPAC name is benzyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]acetate
PubChem CID26262954
Molecular FormulaC21H21ClF3N3O3
Molecular Weight455.86 g/mol
Exact Mass455.12
IUPAC Namebenzyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]acetate
SMILESO=C(CNC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)OCc1ccccc1
InChIInChI=1S/C21H21ClF3N3O3/c22-17-10-16(21(23,24)25)11-26-19(17)28-8-6-15(7-9-28)20(30)27-12-18(29)31-13-14-4-2-1-3-5-14/h1-5,10-11,15H,6-9,12-13H2,(H,27,30)
InChIKeyUFDVUBRYONMVBJ-UHFFFAOYSA-N
XLogP3.83
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.86
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 9041027
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-hydroxy-2-phenylethyl)piperidine-4-carboxamide
CID 55376305
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-[(2-hydroxybenzoyl)amino]ethyl]piperidine-4-carboxamide
CID 60571839
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]piperidine-4-carboxamide
CID 55974429
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(furan-2-yl)-2-hydroxyethyl]piperidine-4-carboxamide
CID 78868947
methyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 2775349
2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid
CID 120515805
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-4-carboxamide
CID 55794869
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(3-ethynylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 55949151
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[[3-(ethylcarbamoyl)phenyl]methyl]piperidine-4-carboxamide
CID 55724053
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 17421136
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 24525425

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]acetate?
The IUPAC name of benzyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]acetate (CID 26262954) is benzyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]acetate?
The canonical SMILES for benzyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]acetate is O=C(CNC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]acetate?
The InChIKey is UFDVUBRYONMVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O3/c22-17-10-16(21(23,24)25)11-26-19(17)28-8-6-15(7-9-28)20(30)27-12-18(29)31-13-14-4-2-1-3-5-14/h1-5,10-11,15H,6-9,12-13H2,(H,27,30).
What are the key properties of benzyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]acetate?
benzyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]acetate has a molecular weight of 455.86 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]acetate is sourced from PubChem (CID 26262954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).